9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one

C25H27F2N9O2 — CID 177381403

IUPAC9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one
SMILESCc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(C(=O)C3CC3(F)F)CC1)c(=O)n2C
InChIInChI=1S/C25H27F2N9O2/c1-14-8-18(15-10-30-33(2)13-15)28-11-19(14)31-23-29-12-20-21(32-23)36(24(38)34(20)3)16-4-6-35(7-5-16)22(37)17-9-25(17,26)27/h8,10-13,16-17H,4-7,9H2,1-3H3,(H,29,31,32)
InChIKeyRKBPAJKGGZKFHP-UHFFFAOYSA-N
MW523.55 g/mol
LogP2.80
Rot. Bonds5

About 9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one

9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one (PubChem CID 177381403) has the molecular formula C25H27F2N9O2 and a molecular weight of 523.55 g/mol. Its IUPAC name is 9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one.

Molecular Properties

Compound Name9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one
PubChem CID177381403
Molecular FormulaC25H27F2N9O2
Molecular Weight523.55 g/mol
Exact Mass523.23
IUPAC Name9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one
SMILESCc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(C(=O)C3CC3(F)F)CC1)c(=O)n2C
InChIInChI=1S/C25H27F2N9O2/c1-14-8-18(15-10-30-33(2)13-15)28-11-19(14)31-23-29-12-20-21(32-23)36(24(38)34(20)3)16-4-6-35(7-5-16)22(37)17-9-25(17,26)27/h8,10-13,16-17H,4-7,9H2,1-3H3,(H,29,31,32)
InChIKeyRKBPAJKGGZKFHP-UHFFFAOYSA-N
XLogP2.80
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one?
The IUPAC name of 9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one (CID 177381403) is 9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one.
What is the SMILES notation for 9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one?
The canonical SMILES for 9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one is Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(C(=O)C3CC3(F)F)CC1)c(=O)n2C.
What is the InChIKey of 9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one?
The InChIKey is RKBPAJKGGZKFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N9O2/c1-14-8-18(15-10-30-33(2)13-15)28-11-19(14)31-23-29-12-20-21(32-23)36(24(38)34(20)3)16-4-6-35(7-5-16)22(37)17-9-25(17,26)27/h8,10-13,16-17H,4-7,9H2,1-3H3,(H,29,31,32).
What are the key properties of 9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one?
9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one has a molecular weight of 523.55 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one is sourced from PubChem (CID 177381403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).